Marvin 09210717262D 59 65 0 0 0 0 999 V2000 -2.4375 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1520 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0086 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2941 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2941 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0086 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4204 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1348 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8493 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1348 2.8876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5638 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5638 2.8876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4368 4.0145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8493 3.3001 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.2618 4.0145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8493 1.6500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2782 1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5638 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5638 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1348 2.0625 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1348 1.2375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4204 0.8250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4204 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2941 0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2941 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7230 0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7230 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8500 -1.7270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4375 -0.8250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7230 -0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7230 -1.2375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0563 -1.6957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3105 -1.9520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1520 -0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0086 0.8250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0086 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8664 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5809 -0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.5617 0.4123 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2664 0.8413 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.9808 2.0788 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2664 1.6663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5519 2.0788 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9902 0.4455 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.7047 0.8580 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0094 -0.3793 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.3047 -0.8083 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.3047 -1.6333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7239 -0.7918 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4384 -1.2043 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.1528 -0.7918 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.8673 -1.2043 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.5818 -0.7918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4384 -2.0293 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.7239 -2.4418 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1528 -2.4418 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.1528 -3.2668 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.8673 -2.0293 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.5818 -2.4418 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 2 34 1 0 0 0 0 34 29 1 0 0 0 0 29 30 1 0 0 0 0 35 26 1 0 0 0 0 26 30 1 0 0 0 0 30 3 1 0 0 0 0 3 4 1 0 0 0 0 4 24 1 0 0 0 0 24 22 1 0 0 0 0 35 24 1 0 0 0 0 6 35 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 20 7 1 0 0 0 0 7 22 1 0 0 0 0 22 8 1 0 0 0 0 8 9 1 0 0 0 0 9 16 1 0 0 0 0 16 11 1 0 0 0 0 20 16 1 0 0 0 0 10 20 1 0 0 0 0 14 10 1 0 0 0 0 14 12 1 0 0 0 0 11 12 1 0 0 0 0 14 13 1 0 0 0 0 14 15 1 0 0 0 0 16 18 1 1 0 0 0 18 17 1 0 0 0 0 18 19 2 0 0 0 0 20 21 1 1 0 0 0 22 23 1 6 0 0 0 24 25 1 1 0 0 0 26 27 1 1 0 0 0 29 28 1 1 0 0 0 29 32 1 6 0 0 0 30 31 1 6 0 0 0 32 33 2 0 0 0 0 34 37 1 1 0 0 0 35 36 1 6 0 0 0 38 37 1 1 0 0 0 47 38 1 0 0 0 0 38 39 1 0 0 0 0 40 44 1 0 0 0 0 40 39 1 0 0 0 0 44 46 1 0 0 0 0 46 47 1 0 0 0 0 40 42 1 1 0 0 0 42 41 2 0 0 0 0 42 43 1 0 0 0 0 44 45 1 6 0 0 0 46 49 1 1 0 0 0 47 48 1 6 0 0 0 50 49 1 1 0 0 0 54 50 1 0 0 0 0 51 50 1 0 0 0 0 51 52 1 0 0 0 0 52 58 1 0 0 0 0 58 56 1 0 0 0 0 56 54 1 0 0 0 0 52 53 1 6 0 0 0 54 55 1 6 0 0 0 56 57 1 6 0 0 0 58 59 1 1 0 0 0 M END > CHEBI:46707 > gypsogenin 3-O-rhamnosylglucosiduronic acid > 3 > CHEBI:24465; CHEBI:5581 > gypsogenin 3-O-rhamnosylglucuronoside; Gypsogenin 3-O-rhamnosylglucuronide > 28-hydroxy-23,28-dioxoolean-12-en-3beta-yl 3-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosiduronic acid > C42H64O14 > 792.94916 > 792.42961 > 0 > [H][C@@]12CC(C)(C)CC[C@@]1(CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O[C@@H]4O[C@@H]([C@@H](O)[C@H](O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@H]4O)C(O)=O)[C@@](C)(C=O)[C@]3([H])CC[C@@]12C)C(O)=O > InChI=1S/C42H64O14/c1-20-26(44)27(45)28(46)34(53-20)55-31-29(47)32(33(49)50)56-35(30(31)48)54-25-11-12-38(4)23(39(25,5)19-43)10-13-41(7)24(38)9-8-21-22-18-37(2,3)14-16-42(22,36(51)52)17-15-40(21,41)6/h8,19-20,22-32,34-35,44-48H,9-18H2,1-7H3,(H,49,50)(H,51,52)/t20-,22-,23+,24+,25-,26-,27+,28+,29-,30+,31-,32-,34-,35+,38-,39-,40+,41+,42-/m0/s1 > OLFGQBKWRYLUAQ-KHXUXTKLSA-N > 110064-53-4 > C08952 > C00003526 $$$$